3-[[benzyl(methyl)carbamoyl]amino]-N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropylpropanamide

C22H25ClFN3O2 — CID 56516235

IUPAC3-[[benzyl(methyl)carbamoyl]amino]-N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropylpropanamide
SMILESCN(Cc1ccccc1)C(=O)NCCC(=O)N(Cc1c(F)cccc1Cl)C1CC1
InChIInChI=1S/C22H25ClFN3O2/c1-26(14-16-6-3-2-4-7-16)22(29)25-13-12-21(28)27(17-10-11-17)15-18-19(23)8-5-9-20(18)24/h2-9,17H,10-15H2,1H3,(H,25,29)
InChIKeyITKIXIXOCRJDCZ-UHFFFAOYSA-N
MW417.91 g/mol
LogP4.20
Rot. Bonds8

About 3-[[benzyl(methyl)carbamoyl]amino]-N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropylpropanamide

3-[[benzyl(methyl)carbamoyl]amino]-N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropylpropanamide (PubChem CID 56516235) has the molecular formula C22H25ClFN3O2 and a molecular weight of 417.91 g/mol. Its IUPAC name is 3-[[benzyl(methyl)carbamoyl]amino]-N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropylpropanamide.

Molecular Properties

Compound Name3-[[benzyl(methyl)carbamoyl]amino]-N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropylpropanamide
PubChem CID56516235
Molecular FormulaC22H25ClFN3O2
Molecular Weight417.91 g/mol
Exact Mass417.16
IUPAC Name3-[[benzyl(methyl)carbamoyl]amino]-N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropylpropanamide
SMILESCN(Cc1ccccc1)C(=O)NCCC(=O)N(Cc1c(F)cccc1Cl)C1CC1
InChIInChI=1S/C22H25ClFN3O2/c1-26(14-16-6-3-2-4-7-16)22(29)25-13-12-21(28)27(17-10-11-17)15-18-19(23)8-5-9-20(18)24/h2-9,17H,10-15H2,1H3,(H,25,29)
InChIKeyITKIXIXOCRJDCZ-UHFFFAOYSA-N
XLogP4.20
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.91
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[(2-chloro-6-fluorophenyl)methyl-cyclopropylcarbamoyl]amino]-N,N-dimethylbutanamide
CID 122568629
5-bromo-N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropylpentanamide
CID 107909248
3-[2-(2-chloro-6-fluorophenyl)ethyl]-1-methyl-1-(pyridin-4-ylmethyl)urea
CID 71969304
N-[4-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-4-oxobutyl]thiophene-2-carboxamide
CID 51315143
3-[[benzyl(methyl)carbamoyl]amino]-N-methyl-N-piperidin-4-ylpropanamide
CID 119442803
N-[(2-chloro-6-fluorophenyl)methyl]-3-(cyclohexylcarbamoylamino)-N-methylpropanamide
CID 18152189
N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-3-[(4-ethoxyphenyl)sulfonylamino]propanamide
CID 47017544
1-benzyl-N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropylpyrazole-4-carboxamide
CID 46632706
N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanamide
CID 46533779
N-benzyl-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-methylacetamide
CID 961833
N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-2-(2-phenoxyethoxy)acetamide
CID 55756901
N-[2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-2-oxoethyl]-3-fluorobenzamide
CID 78835530

Frequently Asked Questions

What is the IUPAC name of 3-[[benzyl(methyl)carbamoyl]amino]-N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropylpropanamide?
The IUPAC name of 3-[[benzyl(methyl)carbamoyl]amino]-N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropylpropanamide (CID 56516235) is 3-[[benzyl(methyl)carbamoyl]amino]-N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropylpropanamide.
What is the SMILES notation for 3-[[benzyl(methyl)carbamoyl]amino]-N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropylpropanamide?
The canonical SMILES for 3-[[benzyl(methyl)carbamoyl]amino]-N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropylpropanamide is CN(Cc1ccccc1)C(=O)NCCC(=O)N(Cc1c(F)cccc1Cl)C1CC1.
What is the InChIKey of 3-[[benzyl(methyl)carbamoyl]amino]-N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropylpropanamide?
The InChIKey is ITKIXIXOCRJDCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFN3O2/c1-26(14-16-6-3-2-4-7-16)22(29)25-13-12-21(28)27(17-10-11-17)15-18-19(23)8-5-9-20(18)24/h2-9,17H,10-15H2,1H3,(H,25,29).
What are the key properties of 3-[[benzyl(methyl)carbamoyl]amino]-N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropylpropanamide?
3-[[benzyl(methyl)carbamoyl]amino]-N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropylpropanamide has a molecular weight of 417.91 g/mol, XLogP of 4.20, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[benzyl(methyl)carbamoyl]amino]-N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropylpropanamide is sourced from PubChem (CID 56516235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).